1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C20H22ClN9O — CID 134474034

IUPAC1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCn1cc(-c2nccc(Oc3n[nH]c4nc(N5CCC(C)(N)CC5)cnc34)c2Cl)cn1
InChIInChI=1S/C20H22ClN9O/c1-20(22)4-7-30(8-5-20)14-10-24-17-18(26-14)27-28-19(17)31-13-3-6-23-16(15(13)21)12-9-25-29(2)11-12/h3,6,9-11H,4-5,7-8,22H2,1-2H3,(H,26,27,28)
InChIKeyULPMAIDYAKSGSD-UHFFFAOYSA-N
MW439.91 g/mol
LogP2.91
Rot. Bonds4

About 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134474034) has the molecular formula C20H22ClN9O and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134474034
Molecular FormulaC20H22ClN9O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCn1cc(-c2nccc(Oc3n[nH]c4nc(N5CCC(C)(N)CC5)cnc34)c2Cl)cn1
InChIInChI=1S/C20H22ClN9O/c1-20(22)4-7-30(8-5-20)14-10-24-17-18(26-14)27-28-19(17)31-13-3-6-23-16(15(13)21)12-9-25-29(2)11-12/h3,6,9-11H,4-5,7-8,22H2,1-2H3,(H,26,27,28)
InChIKeyULPMAIDYAKSGSD-UHFFFAOYSA-N
XLogP2.91
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134474034) is 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is Cn1cc(-c2nccc(Oc3n[nH]c4nc(N5CCC(C)(N)CC5)cnc34)c2Cl)cn1.
What is the InChIKey of 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is ULPMAIDYAKSGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN9O/c1-20(22)4-7-30(8-5-20)14-10-24-17-18(26-14)27-28-19(17)31-13-3-6-23-16(15(13)21)12-9-25-29(2)11-12/h3,6,9-11H,4-5,7-8,22H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 439.91 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134474034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).